drug-target-interactions

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

Interface for AutoDock, molecule parameterization

DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images

Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Adversarial Networks

Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)

Providing interactions between drugs and genes sourced from a variety of publications and knowledgebases

A PyTorch-based system for highly accurate drug-target interaction predictions utilizing multi-modal large language models to discern structural affinities in drug-target pairs.

[EMNLP 2025]* FusionDTI utilises a Token-level Fusion module to effectively learn fine-grained information for Drug-Target Interaction Prediction.

An official Molecule Transformer Drug Target Interaction (MT-DTI) model

HyperPCM: Robust task-conditioned modeling of drug-target interactions

Software for detecting non-covalent interactions formed within complexes of nucleic acids with ligands.

Drug-Drug Interaction Predicting by Neural Network Using Integrated Similarity

Targeted and non-targeted anticancer drugs and drug regimens

DeepDrugDomain: A versatile Python toolkit for streamlined preprocessing and accurate prediction of drug-target interactions and binding affinities, leveraging deep learning for advancing computational drug discovery.

Automatic extraction of interacting compound-target pairs from ChEMBL.

Official Implementation of CompassDock

Repository for "Improving evidential deep learning via multi-task learning," published in AAAI2022

Medich is an application that raises the problem of satisfaction related to BPJS, especially in the lower classes, with Medich being able to solve all these problems. Medich has a Donation feature that will be very useful for the Community

Predict whether the protien sequence and the drug SMILES will be interact with each other

ANN4EEG is a convolutional neural network toolkit for EEG-mediated drug-target interaction prediction. This approach for drug-target interaction prediction can explain the mechanisms underlying complicated drug actions, as it allows the identification of similarities in the mechanisms of action and effects of psychotropic drugs.